2-[(1-methylpyrazol-3-yl)methylsulfonyl]-1,3-benzoxazol-5-amine

C12H12N4O3S — CID 82876411

IUPAC2-[(1-methylpyrazol-3-yl)methylsulfonyl]-1,3-benzoxazol-5-amine
SMILESCn1ccc(CS(=O)(=O)c2nc3cc(N)ccc3o2)n1
InChIInChI=1S/C12H12N4O3S/c1-16-5-4-9(15-16)7-20(17,18)12-14-10-6-8(13)2-3-11(10)19-12/h2-6H,7,13H2,1H3
InChIKeyTZERDCZGVKVWMD-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.12
Rot. Bonds3

About 2-[(1-methylpyrazol-3-yl)methylsulfonyl]-1,3-benzoxazol-5-amine

2-[(1-methylpyrazol-3-yl)methylsulfonyl]-1,3-benzoxazol-5-amine (PubChem CID 82876411) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-3-yl)methylsulfonyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[(1-methylpyrazol-3-yl)methylsulfonyl]-1,3-benzoxazol-5-amine
PubChem CID82876411
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name2-[(1-methylpyrazol-3-yl)methylsulfonyl]-1,3-benzoxazol-5-amine
SMILESCn1ccc(CS(=O)(=O)c2nc3cc(N)ccc3o2)n1
InChIInChI=1S/C12H12N4O3S/c1-16-5-4-9(15-16)7-20(17,18)12-14-10-6-8(13)2-3-11(10)19-12/h2-6H,7,13H2,1H3
InChIKeyTZERDCZGVKVWMD-UHFFFAOYSA-N
XLogP1.12
TPSA104.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-3-yl)methylsulfonyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[(1-methylpyrazol-3-yl)methylsulfonyl]-1,3-benzoxazol-5-amine (CID 82876411) is 2-[(1-methylpyrazol-3-yl)methylsulfonyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[(1-methylpyrazol-3-yl)methylsulfonyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[(1-methylpyrazol-3-yl)methylsulfonyl]-1,3-benzoxazol-5-amine is Cn1ccc(CS(=O)(=O)c2nc3cc(N)ccc3o2)n1.
What is the InChIKey of 2-[(1-methylpyrazol-3-yl)methylsulfonyl]-1,3-benzoxazol-5-amine?
The InChIKey is TZERDCZGVKVWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c1-16-5-4-9(15-16)7-20(17,18)12-14-10-6-8(13)2-3-11(10)19-12/h2-6H,7,13H2,1H3.
What are the key properties of 2-[(1-methylpyrazol-3-yl)methylsulfonyl]-1,3-benzoxazol-5-amine?
2-[(1-methylpyrazol-3-yl)methylsulfonyl]-1,3-benzoxazol-5-amine has a molecular weight of 292.32 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-3-yl)methylsulfonyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 82876411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).